tert-butyl N-[tert-butyl-[(2S)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)oxypyrrolidine-1-carbonyl]amino]carbamate

C35H44N8O8S2 — CID 25134599

IUPACtert-butyl N-[tert-butyl-[(2S)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)oxypyrrolidine-1-carbonyl]amino]carbamate
SMILESC=C[C@@H]1CC1(NC(=O)[C@@H]1CC(Oc2nc(-c3ccccn3)nc3sccc23)CN1C(=O)N(NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C35H44N8O8S2/c1-8-20-18-35(20,30(45)41-53(48,49)22-12-13-22)39-27(44)25-17-21(19-42(25)32(47)43(33(2,3)4)40-31(46)51-34(5,6)7)50-28-23-14-16-52-29(23)38-26(37-28)24-11-9-10-15-36-24/h8-11,14-16,20-22,25H,1,12-13,17-19H2,2-7H3,(H,39,44)(H,40,46)(H,41,45)/t20-,21?,25+,35?/m1/s1
InChIKeyOKQWHOFEBFQLMN-UUJVMTMKSA-N
MW768.92 g/mol
LogP3.90
Rot. Bonds9

About tert-butyl N-[tert-butyl-[(2S)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)oxypyrrolidine-1-carbonyl]amino]carbamate

tert-butyl N-[tert-butyl-[(2S)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)oxypyrrolidine-1-carbonyl]amino]carbamate (PubChem CID 25134599) has the molecular formula C35H44N8O8S2 and a molecular weight of 768.92 g/mol. Its IUPAC name is tert-butyl N-[tert-butyl-[(2S)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)oxypyrrolidine-1-carbonyl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[tert-butyl-[(2S)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)oxypyrrolidine-1-carbonyl]amino]carbamate
PubChem CID25134599
Molecular FormulaC35H44N8O8S2
Molecular Weight768.92 g/mol
Exact Mass768.27
IUPAC Nametert-butyl N-[tert-butyl-[(2S)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)oxypyrrolidine-1-carbonyl]amino]carbamate
SMILESC=C[C@@H]1CC1(NC(=O)[C@@H]1CC(Oc2nc(-c3ccccn3)nc3sccc23)CN1C(=O)N(NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C35H44N8O8S2/c1-8-20-18-35(20,30(45)41-53(48,49)22-12-13-22)39-27(44)25-17-21(19-42(25)32(47)43(33(2,3)4)40-31(46)51-34(5,6)7)50-28-23-14-16-52-29(23)38-26(37-28)24-11-9-10-15-36-24/h8-11,14-16,20-22,25H,1,12-13,17-19H2,2-7H3,(H,39,44)(H,40,46)(H,41,45)/t20-,21?,25+,35?/m1/s1
InChIKeyOKQWHOFEBFQLMN-UUJVMTMKSA-N
XLogP3.90
TPSA202.12 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.92
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

trans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 69478874
tert-butyl (2S)-4-(3-chloroisoquinolin-1-yl)oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
CID 163935025
tert-butyl 4-(5-chloroisoquinolin-1-yl)oxy-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
CID 23595736
tert-butyl 2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-hydroxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
CID 23595741
tert-butyl (4R)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-fluoroisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
CID 163465865
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[3-[2-(1,3-thiazol-2-yl)ethyl]quinoxalin-2-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 24984307
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 89126806
tert-butyl N-[1-[4-(3-chloro-4-methoxyisoquinolin-1-yl)oxy-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 23595618
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidin-1-yl]-3-hydroxy-3-methyl-1-oxobutan-2-yl]carbamate
CID 59827784
tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3-[methyl(prop-2-enoyl)amino]-1-oxopropan-2-yl]carbamate
CID 68612477
tert-butyl 2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[3-(4-methoxyphenyl)isoquinolin-1-yl]oxypyrrolidine-1-carboxylate
CID 23595730
tert-butyl (4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-fluoroisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
CID 163523897

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[tert-butyl-[(2S)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)oxypyrrolidine-1-carbonyl]amino]carbamate?
The IUPAC name of tert-butyl N-[tert-butyl-[(2S)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)oxypyrrolidine-1-carbonyl]amino]carbamate (CID 25134599) is tert-butyl N-[tert-butyl-[(2S)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)oxypyrrolidine-1-carbonyl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[tert-butyl-[(2S)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)oxypyrrolidine-1-carbonyl]amino]carbamate?
The canonical SMILES for tert-butyl N-[tert-butyl-[(2S)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)oxypyrrolidine-1-carbonyl]amino]carbamate is C=C[C@@H]1CC1(NC(=O)[C@@H]1CC(Oc2nc(-c3ccccn3)nc3sccc23)CN1C(=O)N(NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of tert-butyl N-[tert-butyl-[(2S)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)oxypyrrolidine-1-carbonyl]amino]carbamate?
The InChIKey is OKQWHOFEBFQLMN-UUJVMTMKSA-N. The full InChI is InChI=1S/C35H44N8O8S2/c1-8-20-18-35(20,30(45)41-53(48,49)22-12-13-22)39-27(44)25-17-21(19-42(25)32(47)43(33(2,3)4)40-31(46)51-34(5,6)7)50-28-23-14-16-52-29(23)38-26(37-28)24-11-9-10-15-36-24/h8-11,14-16,20-22,25H,1,12-13,17-19H2,2-7H3,(H,39,44)(H,40,46)(H,41,45)/t20-,21?,25+,35?/m1/s1.
What are the key properties of tert-butyl N-[tert-butyl-[(2S)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)oxypyrrolidine-1-carbonyl]amino]carbamate?
tert-butyl N-[tert-butyl-[(2S)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)oxypyrrolidine-1-carbonyl]amino]carbamate has a molecular weight of 768.92 g/mol, XLogP of 3.90, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[tert-butyl-[(2S)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)oxypyrrolidine-1-carbonyl]amino]carbamate is sourced from PubChem (CID 25134599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).